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Information card for entry 1558677
Preview
| Coordinates | 1558677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H30 |
|---|---|
| Calculated formula | C31 H30 |
| SMILES | c12c(ccc(c1)c1c(cc(cc1C)C)C)c1c(cc(cc1)c1c(cc(cc1C)C)C)C2 |
| Title of publication | Structure-activity relationships in well-defined conjugated oligomer photocatalysts for hydrogen production from water |
| Authors of publication | Aitchison, Catherine M.; Sachs, Michael; Little, Marc; Wilbraham, Liam; Brownbill, Nick J.; Kane, Chris; Blanc, Frédéric; Zwijnenburg, Martijn; Durrant, James; Sprick, Reiner Sebastian; Cooper, Andrew |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.5024 ± 0.0008 Å |
| b | 11.1377 ± 0.001 Å |
| c | 26.18 ± 0.002 Å |
| α | 83.462 ± 0.007° |
| β | 84.924 ± 0.007° |
| γ | 89.341 ± 0.007° |
| Cell volume | 2453.4 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1666 |
| Residual factor for significantly intense reflections | 0.0682 |
| Weighted residual factors for significantly intense reflections | 0.137 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558677.cif |
| 273808 | 2022-03-18 | cif/1: Fixing Z values and formulae |
1558677.cif |
| 254636 | 2020-07-29 | cif/ Adding structures of 1558673, 1558674, 1558675, 1558676, 1558677, 1558678, 1558679, 1558680, 1558681, 1558682 via cif-deposit CGI script. |
1558677.cif |
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Users of the data should acknowledge the original authors of the
structural data.